CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103278_p7_t0 (3382)

Formula C₂₃H₂₇N₄O₃

MW 407.49

InChIKey MZNYHTOYWYLUGI-BUXSGEPMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 3.2947

PSA 79.99

MR 124.733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.55337

PM7_Total_Energy_ev -4812.76994

PM7_Electronic_Energy_ev -39420.76841

PM7_Dipole_Debye 13.04857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.224

PM7_LUMO_Energy_ev -3.94

PM7_COSMO_Area_square_ang 442.37

PM7_COSMO_Volue_cubic_ang 489.06

PM7_Electron_Affinity_ev 3.94

PM7_Ionization_Energy_ev 11.224

PM7_Energy_Gap_ev 7.284

PM7_Global_Hardness_ev 3.642

PM7_Global_Softness_ev 0.2745744096650192

PM7_Chemical_Potential_ev -7.582

PM7_Electronigativity_ev 7.582

PM7_Back_Donation_Energy_ev -0.9105

PM7_Electrophilicity_ev 7.892191652937946

OPENEYE_Name ethyl 3-[4-(5-hydroxy-7-phenyl-1,8-naphthyridin-2-yl)piperazin-1-ium-1-yl]propanoate

SMILES c1ccc(cc1)c2cc(c3ccc(nc3n2)N4CC[NH+](CC4)CCC(=O)OCC)O

Canonical_SMILES CCOC(=O)CC[NH+]1CCN(CC1)c1ccc2c(n1)nc(cc2O)c1ccccc1

InChI 1/C23H26N4O3/c1-2-30-22(29)10-11-26-12-14-27(15-13-26)21-9-8-18-20(28)16-19(24-23(18)25-21)17-6-4-3-5-7-17/h3-9,16H,2,10-15H2,1H3,(H,24,25,28)/p+1/fC23H27N4O3/h26,28H/q+1

InChI_3D 1S/C23H26N4O3/c1-2-30-22(29)10-11-26-12-14-27(15-13-26)21-9-8-18-20(28)16-19(24-23(18)25-21)17-6-4-3-5-7-17/h3-9,16H,2,10-15H2,1H3,(H,24,25,28)/p+1

AuxInfo 1/1/N:20,23,1,2,3,5,6,4,7,21,22,18,19,16,17,8,10,9,12,11,14,15,13,24,25,27,26,29,28,30/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9;s8s10;d9;s7;;;;s16;s17;;s15;s21;s20;d12s13;s13d14;s14s16s17;s18s19s22;d15;s11;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s29;s27;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;0,1.0089,0;-3.8976,6.0288,0;-.8677,2.5063,0;-1.7306,1.0014,0;-1.7396,3.0063,0;-2.6026,1.5014,0;-3.9416,8.6742,0;-3.5546,5.0895,0;-3.2116,4.1501,0;-3.5986,7.7348,0;2.6125,1.5125,0;.8707,1.5185,0;-.8675,1.5063,0;-2.6114,2.5063,0;-4.8826,6.2014,0;2.5983,-1.5053,0;-3.2556,6.7955,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;3.9121,-.2597,0;-.3752,2.4201,0;-.6976,2.9765,0;-2.0505,.6171,0;-1.4074,.6199,0;-1.4186,3.3897,0;-2.0607,3.3896,0;-3.0956,1.5848,0;-2.7713,1.0307,0;-3.4719,8.8457,0;-4.4112,8.5027,0;-4.1131,9.1438,0;-4.0243,4.918,0;-3.0849,5.2609,0;-3.6813,3.9786,0;-2.7419,4.3216,0;-4.0682,7.5633,0;-3.1289,7.9063,0;3.0299,-1.7577,0;-3.1033,2.417,0;

Duplicates CHEMBL103278_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103278_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103278_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103278_p7_t0.sdf

Formula	C₂₃H₂₇N₄O₃
MW	407.49
InChIKey	MZNYHTOYWYLUGI-BUXSGEPMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	3.2947
PSA	79.99
MR	124.733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.55337
PM7_Total_Energy_ev	-4812.76994
PM7_Electronic_Energy_ev	-39420.76841
PM7_Dipole_Debye	13.04857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.224
PM7_LUMO_Energy_ev	-3.94
PM7_COSMO_Area_square_ang	442.37
PM7_COSMO_Volue_cubic_ang	489.06
PM7_Electron_Affinity_ev	3.94
PM7_Ionization_Energy_ev	11.224
PM7_Energy_Gap_ev	7.284
PM7_Global_Hardness_ev	3.642
PM7_Global_Softness_ev	0.2745744096650192
PM7_Chemical_Potential_ev	-7.582
PM7_Electronigativity_ev	7.582
PM7_Back_Donation_Energy_ev	-0.9105
PM7_Electrophilicity_ev	7.892191652937946
OPENEYE_Name	ethyl 3-[4-(5-hydroxy-7-phenyl-1,8-naphthyridin-2-yl)piperazin-1-ium-1-yl]propanoate
SMILES	c1ccc(cc1)c2cc(c3ccc(nc3n2)N4CC[NH+](CC4)CCC(=O)OCC)O
Canonical_SMILES	CCOC(=O)CC[NH+]1CCN(CC1)c1ccc2c(n1)nc(cc2O)c1ccccc1
InChI	1/C23H26N4O3/c1-2-30-22(29)10-11-26-12-14-27(15-13-26)21-9-8-18-20(28)16-19(24-23(18)25-21)17-6-4-3-5-7-17/h3-9,16H,2,10-15H2,1H3,(H,24,25,28)/p+1/fC23H27N4O3/h26,28H/q+1
InChI_3D	1S/C23H26N4O3/c1-2-30-22(29)10-11-26-12-14-27(15-13-26)21-9-8-18-20(28)16-19(24-23(18)25-21)17-6-4-3-5-7-17/h3-9,16H,2,10-15H2,1H3,(H,24,25,28)/p+1
AuxInfo	1/1/N:20,23,1,2,3,5,6,4,7,21,22,18,19,16,17,8,10,9,12,11,14,15,13,24,25,27,26,29,28,30/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9;s8s10;d9;s7;;;;s16;s17;;s15;s21;s20;d12s13;s13d14;s14s16s17;s18s19s22;d15;s11;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s29;s27;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;0,1.0089,0;-3.8976,6.0288,0;-.8677,2.5063,0;-1.7306,1.0014,0;-1.7396,3.0063,0;-2.6026,1.5014,0;-3.9416,8.6742,0;-3.5546,5.0895,0;-3.2116,4.1501,0;-3.5986,7.7348,0;2.6125,1.5125,0;.8707,1.5185,0;-.8675,1.5063,0;-2.6114,2.5063,0;-4.8826,6.2014,0;2.5983,-1.5053,0;-3.2556,6.7955,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;3.9121,-.2597,0;-.3752,2.4201,0;-.6976,2.9765,0;-2.0505,.6171,0;-1.4074,.6199,0;-1.4186,3.3897,0;-2.0607,3.3896,0;-3.0956,1.5848,0;-2.7713,1.0307,0;-3.4719,8.8457,0;-4.4112,8.5027,0;-4.1131,9.1438,0;-4.0243,4.918,0;-3.0849,5.2609,0;-3.6813,3.9786,0;-2.7419,4.3216,0;-4.0682,7.5633,0;-3.1289,7.9063,0;3.0299,-1.7577,0;-3.1033,2.417,0;
Duplicates	CHEMBL103278_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103278_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103278_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103278_p7_t0.sdf